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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: M06-2X/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-189.179255
Energy at 298.15K-189.186935
HF Energy-189.179255
Nuclear repulsion energy122.895583
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3185 3033 0.67      
2 A1 3056 2911 9.64      
3 A1 1745 1662 9.91      
4 A1 1488 1417 0.64      
5 A1 1409 1342 17.29      
6 A1 1114 1061 3.05      
7 A1 913 869 0.42      
8 A1 408 389 0.61      
9 A2 3133 2984 0.00      
10 A2 1490 1419 0.00      
11 A2 1099 1047 0.00      
12 A2 490 466 0.00      
13 A2 128 122 0.00      
14 B1 3130 2981 23.39      
15 B1 1521 1449 21.15      
16 B1 962 917 1.76      
17 B1 276 263 0.12      
18 B2 3184 3032 26.15      
19 B2 3055 2909 1.79      
20 B2 1469 1399 10.22      
21 B2 1387 1321 3.65      
22 B2 1189 1132 17.99      
23 B2 996 949 12.57      
24 B2 645 614 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 18735.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 17843.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31G(2df,p)
ABC
0.54684 0.22927 0.17199

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.781
N2 0.000 -0.616 -0.781
C3 0.000 1.342 0.500
C4 0.000 -1.342 0.500
H5 0.000 2.407 0.278
H6 0.000 -2.407 0.278
H7 -0.887 1.096 1.094
H8 0.887 1.096 1.094
H9 0.887 -1.096 1.094
H10 -0.887 -1.096 1.094

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23161.47272.33972.08113.20322.12892.12892.68912.6891
N21.23162.33971.47273.20322.08112.68912.68912.12892.1289
C31.47272.33972.68381.08833.75571.09521.09522.66092.6609
C42.33971.47272.68383.75571.08832.66092.66091.09521.0952
H52.08113.20321.08833.75574.81451.78111.78113.70443.7044
H63.20322.08113.75571.08834.81453.70443.70441.78111.7811
H72.12892.68911.09522.66091.78113.70441.77352.81912.1913
H82.12892.68911.09522.66091.78113.70441.77352.19132.8191
H92.68912.12892.66091.09523.70441.78112.81912.19131.7735
H102.68912.12892.66091.09523.70441.78112.19132.81911.7735

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 119.539 N1 C3 H5 107.761
N1 C3 H7 111.149 N1 C3 H8 111.149
N2 N1 C3 119.539 N2 C4 H6 107.761
N2 C4 H9 111.149 N2 C4 H10 111.149
H5 C3 H7 109.314 H5 C3 H8 109.314
H6 C4 H9 109.314 H6 C4 H10 109.314
H7 C3 H8 108.129 H9 C4 H10 108.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.104      
2 N -0.104      
3 C -0.351      
4 C -0.351      
5 H 0.157      
6 H 0.157      
7 H 0.149      
8 H 0.149      
9 H 0.149      
10 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.046 3.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.364 0.000 0.000
y 0.000 -23.264 0.000
z 0.000 0.000 -28.439
Traceless
 xyz
x 1.487 0.000 0.000
y 0.000 3.138 0.000
z 0.000 0.000 -4.625
Polar
3z2-r2-9.249
x2-y2-1.100
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.190 0.000 0.000
y 0.000 7.049 0.000
z 0.000 0.000 4.912


<r2> (average value of r2) Å2
<r2> 78.775
(<r2>)1/2 8.876